Information card for entry 1556626

Structure parameters

• Formula: C24 H21 Cu N3 O5 S
• Calculated formula: C24 H21 Cu N3 O5 S
• SMILES: c12ccccc1[N]1=Cc3ccccc3O[Cu]31([n]1ccccc1c1cccc[n]31)OS2(=O)=O.CO
• Title of publication: Syntheses, Structures, and Catalytic Hydrocarbon Oxidation Properties of N-Heterocycle-Sulfonated Schiff Base Copper(II) Complexes
• Authors of publication: Hazra, S.; Rocha, B.G.M.; Guedes da Silva, M.F.C.; Karmakar, A.; Pombeiro, A.J.L.
• Journal of publication: Inorganics
• Year of publication: 2019
• Journal volume: 7
• Pages of publication: 17
• a: 8.1099 ± 0.0002 Å
• b: 29.4538 ± 0.0007 Å
• c: 10.5303 ± 0.0003 Å
• α: 90 ± 0.0009°
• β: 109.395 ± 0.0009°
• γ: 90 ± 0.0009°
• Cell volume: 2372.6 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No